============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 69.108 2.939 -0.890 -99.200 -91.000 HIS 2 0.900 62.151 1.275 6.529 -99.200 -91.000 TYR 8 0.840 42.721 5.786 3.478 -99.200 -91.000 HIS 15 0.900 43.574 23.637 11.120 -99.200 -91.000 PHE 21 1.000 41.686 18.745 -0.622 -99.200 -91.000 TYR 23 0.840 46.954 23.288 8.255 -99.200 -91.000 TYR 29 0.840 56.687 23.406 -0.680 -99.200 -91.000 TYR 38 0.840 46.352 8.462 -4.872 -99.200 -91.000 PHE 43 1.000 31.613 1.796 5.159 -99.200 -91.000 HIS 45 0.900 30.988 6.858 11.176 -99.200 -91.000 PHE 64 1.000 52.227 15.800 7.501 -99.200 -91.000 PHE 73 1.000 42.493 13.816 10.150 -99.200 -91.000 PHE 78 1.000 47.549 2.567 5.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o51A1 HIS -1 HA 0.04 -0.14 0.26 -0.75 4.63 4.03 1o51A1 HIS -1 HB2 0.01 0.11 0.13 -0.04 3.26 3.48 1o51A1 HIS -1 HB3 0.01 0.01 -0.01 -0.04 3.20 3.16 1o51A1 HIS -1 HD2 0.02 -0.03 0.06 -0.04 6.97 6.98 1o51A1 HIS -1 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 1o51A1 HIS 0 H 0.21 0.04 0.07 -0.55 8.41 8.19 1o51A1 HIS 0 HA 0.04 0.24 0.31 -0.75 4.63 4.47 1o51A1 HIS 0 HB2 0.03 -0.00 0.11 -0.04 3.26 3.37 1o51A1 HIS 0 HB3 0.04 -0.05 0.15 -0.04 3.20 3.29 1o51A1 HIS 0 HD2 0.03 0.05 0.08 -0.04 6.97 7.08 1o51A1 HIS 0 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 1o51A1 LYS 2 HA -0.04 0.03 0.46 -0.75 4.32 4.02 1o51A1 LYS 2 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.76 1o51A1 LYS 2 HB3 0.02 0.05 -0.09 -0.04 1.79 1.73 1o51A1 LYS 2 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.36 1o51A1 LYS 2 HG3 0.05 -0.05 0.01 -0.04 1.46 1.42 1o51A1 LYS 2 HD2 0.09 0.02 -0.10 -0.04 1.69 1.66 1o51A1 LYS 2 HD3 0.12 -0.04 -0.03 -0.04 1.68 1.69 1o51A1 LYS 2 HE2 0.21 -0.04 -0.02 -0.04 2.99 3.10 1o51A1 LYS 2 HE3 0.10 0.01 -0.04 -0.04 2.99 3.03 1o51A1 LEU 3 H 0.03 0.57 0.33 -0.55 8.37 8.75 1o51A1 LEU 3 HA -0.02 0.28 0.97 -0.75 4.35 4.83 1o51A1 LEU 3 HB2 0.02 -0.02 0.01 -0.04 1.64 1.62 1o51A1 LEU 3 HB3 0.07 -0.05 0.09 -0.04 1.64 1.71 1o51A1 LEU 3 HG -0.05 -0.01 -0.43 -0.04 1.64 1.11 1o51A1 LEU 3 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 1o51A1 LEU 3 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1o51A1 LEU 4 H -0.04 0.80 0.37 -0.55 8.37 8.95 1o51A1 LEU 4 HA -0.05 0.25 1.05 -0.75 4.35 4.84 1o51A1 LEU 4 HB2 0.03 -0.03 0.03 -0.04 1.64 1.62 1o51A1 LEU 4 HB3 -0.01 0.00 0.18 -0.04 1.64 1.77 1o51A1 LEU 4 HG 0.04 -0.03 -0.37 -0.04 1.64 1.24 1o51A1 LEU 4 HD13 0.05 0.04 -0.05 -0.04 0.93 0.93 1o51A1 LEU 4 HD23 0.23 -0.01 -0.09 -0.04 0.89 0.98 1o51A1 LYS 5 H -0.35 0.75 0.35 -0.55 8.42 8.61 1o51A1 LYS 5 HA -0.25 0.36 1.11 -0.75 4.32 4.79 1o51A1 LYS 5 HB2 -0.73 -0.04 -0.14 -0.04 1.87 0.92 1o51A1 LYS 5 HB3 -1.39 -0.08 0.06 -0.04 1.79 0.35 1o51A1 LYS 5 HG2 -0.54 -0.04 -0.12 -0.04 1.46 0.71 1o51A1 LYS 5 HG3 -0.33 0.13 0.03 -0.04 1.46 1.25 1o51A1 LYS 5 HD2 -0.11 -0.01 -0.12 -0.04 1.69 1.41 1o51A1 LYS 5 HD3 0.13 -0.03 -0.10 -0.04 1.68 1.64 1o51A1 LYS 5 HE2 -0.29 -0.02 -0.12 -0.04 2.99 2.53 1o51A1 LYS 5 HE3 -0.18 0.01 -0.13 -0.04 2.99 2.65 1o51A1 ILE 6 H -0.16 0.63 0.37 -0.55 8.25 8.55 1o51A1 ILE 6 HA 0.12 0.30 1.18 -0.75 4.18 5.02 1o51A1 ILE 6 HB 0.02 -0.10 0.17 -0.04 1.89 1.94 1o51A1 ILE 6 HG12 0.15 0.05 -0.05 -0.04 1.49 1.60 1o51A1 ILE 6 HG13 0.06 -0.07 -0.44 -0.04 1.21 0.72 1o51A1 ILE 6 HG23 0.14 0.00 -0.18 -0.04 0.93 0.85 1o51A1 ILE 6 HD13 0.20 -0.00 -0.12 -0.04 0.88 0.92 1o51A1 TYR 7 H 0.40 0.78 0.41 -0.55 8.29 9.34 1o51A1 TYR 7 HA 0.05 0.29 1.17 -0.75 4.56 5.32 1o51A1 TYR 7 HB2 0.09 -0.08 0.19 -0.04 3.06 3.22 1o51A1 TYR 7 HB3 0.06 -0.00 0.02 -0.04 2.98 3.01 1o51A1 TYR 7 HD2 0.04 0.08 -0.10 -0.04 7.15 7.13 1o51A1 TYR 7 HE2 0.08 -0.00 -0.13 -0.04 6.85 6.76 1o51A1 LEU 8 H 0.12 0.70 0.41 -0.55 8.37 9.05 1o51A1 LEU 8 HA 0.26 0.03 0.66 -0.75 4.35 4.54 1o51A1 LEU 8 HB2 0.10 -0.07 0.09 -0.04 1.64 1.72 1o51A1 LEU 8 HB3 0.08 0.11 -0.34 -0.04 1.64 1.45 1o51A1 LEU 8 HG 0.04 0.01 -0.23 -0.04 1.64 1.42 1o51A1 LEU 8 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.54 1o51A1 LEU 8 HD23 -0.00 0.05 -0.20 -0.04 0.89 0.69 1o51A1 GLY 9 H 0.14 0.09 0.15 -0.55 8.43 8.27 1o51A1 GLY 9 HA2 0.06 0.26 0.82 -0.51 4.01 4.65 1o51A1 GLY 9 HA3 0.09 -0.01 0.32 -0.51 4.01 3.90 1o51A1 GLU 10 H 0.02 0.64 0.19 -0.55 8.60 8.90 1o51A1 GLU 10 HA 0.03 0.03 0.48 -0.75 4.29 4.09 1o51A1 GLU 10 HB2 -0.07 0.16 0.13 -0.04 2.09 2.27 1o51A1 GLU 10 HB3 0.02 -0.08 0.18 -0.04 1.99 2.08 1o51A1 GLU 10 HG2 0.10 0.02 -0.07 -0.04 2.34 2.35 1o51A1 GLU 10 HG3 0.03 -0.05 0.08 -0.04 2.34 2.36 1o51A1 LYS 11 H 0.07 0.02 -0.13 -0.55 8.42 7.82 1o51A1 LYS 11 HA 0.08 0.17 0.49 -0.75 4.32 4.31 1o51A1 LYS 11 HB2 0.06 -0.06 0.03 -0.04 1.87 1.86 1o51A1 LYS 11 HB3 0.05 0.02 0.06 -0.04 1.79 1.89 1o51A1 LYS 11 HG2 0.05 0.05 -0.02 -0.04 1.46 1.50 1o51A1 LYS 11 HG3 0.05 -0.02 0.02 -0.04 1.46 1.46 1o51A1 ASP 12 H 0.10 0.20 -0.48 -0.55 8.40 7.66 1o51A1 ASP 12 HA 0.08 0.03 0.50 -0.75 4.63 4.49 1o51A1 ASP 12 HB2 0.09 0.17 0.13 -0.04 2.71 3.06 1o51A1 ASP 12 HB3 0.08 0.06 0.01 -0.04 2.70 2.81 1o51A1 LYS 13 H 0.05 0.19 0.21 -0.55 8.42 8.32 1o51A1 LYS 13 HA 0.03 0.23 0.76 -0.75 4.32 4.59 1o51A1 LYS 13 HB2 0.00 -0.08 -0.02 -0.04 1.87 1.74 1o51A1 LYS 13 HB3 -0.01 -0.08 -0.29 -0.04 1.79 1.37 1o51A1 LYS 13 HG2 0.03 0.09 -0.07 -0.04 1.46 1.47 1o51A1 LYS 13 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1o51A1 LYS 13 HD2 0.02 0.01 -0.44 -0.04 1.69 1.23 1o51A1 LYS 13 HD3 0.05 0.10 -0.56 -0.04 1.68 1.22 1o51A1 LYS 13 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1o51A1 LYS 13 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 1o51A1 HIS 14 H 0.03 0.93 0.09 -0.55 8.41 8.92 1o51A1 HIS 14 HA -0.11 0.13 0.63 -0.75 4.63 4.52 1o51A1 HIS 14 HB2 -0.22 0.01 -0.02 -0.04 3.26 2.99 1o51A1 HIS 14 HB3 -0.34 0.01 0.05 -0.04 3.20 2.88 1o51A1 HIS 14 HD2 -0.71 -0.01 -0.16 -0.04 6.97 6.04 1o51A1 HIS 14 HE1 -0.14 0.05 -0.03 -0.04 7.75 7.59 1o51A1 SER 15 H -0.37 0.18 0.03 -0.55 8.46 7.76 1o51A1 SER 15 HA -0.19 0.05 0.32 -0.75 4.49 3.91 1o51A1 SER 15 HB2 -0.12 0.14 0.24 -0.04 3.95 4.18 1o51A1 SER 15 HB3 -0.13 0.01 0.17 -0.04 3.93 3.94 1o51A1 GLY 16 H -0.08 0.07 -0.14 -0.55 8.43 7.74 1o51A1 GLY 16 HA2 -0.03 0.00 0.27 -0.51 4.01 3.74 1o51A1 GLY 16 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 1o51A1 LYS 17 H -0.04 0.30 -0.95 -0.55 8.42 7.18 1o51A1 LYS 17 HA -0.01 0.15 0.61 -0.75 4.32 4.31 1o51A1 LYS 17 HB2 0.01 0.10 -0.00 -0.04 1.87 1.94 1o51A1 LYS 17 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 1o51A1 LYS 17 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1o51A1 LYS 17 HG3 -0.02 0.21 0.01 -0.04 1.46 1.62 1o51A1 LYS 17 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 1o51A1 LYS 17 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1o51A1 PRO 18 HA 0.02 0.28 0.35 -0.51 4.44 4.58 1o51A1 PRO 18 HB2 -0.47 -0.20 0.12 -0.04 2.28 1.69 1o51A1 PRO 18 HB3 -0.02 0.16 0.14 -0.04 2.02 2.27 1o51A1 PRO 18 HG2 -0.13 0.03 0.10 -0.04 2.03 1.99 1o51A1 PRO 18 HG3 -0.02 0.11 0.11 -0.04 2.03 2.20 1o51A1 PRO 18 HD2 -0.09 0.06 0.15 -0.04 3.68 3.76 1o51A1 PRO 18 HD3 -0.04 0.16 0.24 -0.04 3.65 3.97 1o51A1 LEU 19 H 0.06 0.68 0.19 -0.55 8.37 8.77 1o51A1 LEU 19 HA 0.04 0.08 0.29 -0.75 4.35 4.00 1o51A1 LEU 19 HB2 0.02 0.02 -0.40 -0.04 1.64 1.25 1o51A1 LEU 19 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 1o51A1 LEU 19 HG -0.17 -0.03 -0.31 -0.04 1.64 1.08 1o51A1 LEU 19 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 1o51A1 LEU 19 HD23 -0.25 0.03 -0.16 -0.04 0.89 0.47 1o51A1 PHE 20 H 0.27 0.21 -0.13 -0.55 8.34 8.14 1o51A1 PHE 20 HA -0.03 0.09 0.35 -0.75 4.62 4.27 1o51A1 PHE 20 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.08 1o51A1 PHE 20 HB3 -0.02 0.04 -0.01 -0.04 3.06 3.03 1o51A1 PHE 20 HD2 -0.00 0.03 -0.10 -0.04 7.28 7.17 1o51A1 PHE 20 HE2 0.00 0.06 -0.02 -0.04 7.38 7.37 1o51A1 PHE 20 HZ 0.00 0.02 -0.02 -0.04 7.32 7.29 1o51A1 GLU 21 H -0.83 0.14 -0.33 -0.55 8.60 7.03 1o51A1 GLU 21 HA -0.27 0.05 0.45 -0.75 4.29 3.76 1o51A1 GLU 21 HB2 -0.37 0.15 0.07 -0.04 2.09 1.90 1o51A1 GLU 21 HB3 -0.21 0.02 -0.08 -0.04 1.99 1.68 1o51A1 GLU 21 HG2 -0.33 0.01 0.00 -0.04 2.34 1.99 1o51A1 GLU 21 HG3 -1.26 -0.06 -0.01 -0.04 2.34 0.96 1o51A1 TYR 22 H 0.00 0.42 -0.19 -0.55 8.29 7.98 1o51A1 TYR 22 HA -0.06 0.04 0.53 -0.75 4.56 4.31 1o51A1 TYR 22 HB2 -0.03 0.05 0.02 -0.04 3.06 3.06 1o51A1 TYR 22 HB3 -0.08 0.08 0.11 -0.04 2.98 3.05 1o51A1 TYR 22 HD2 -0.10 0.03 -0.15 -0.04 7.15 6.89 1o51A1 TYR 22 HE2 -0.14 0.02 -0.10 -0.04 6.85 6.59 1o51A1 LEU 23 H 0.06 0.66 -0.13 -0.55 8.37 8.42 1o51A1 LEU 23 HA 0.02 0.02 0.43 -0.75 4.35 4.07 1o51A1 LEU 23 HB2 0.07 0.09 0.10 -0.04 1.64 1.86 1o51A1 LEU 23 HB3 0.17 -0.03 -0.07 -0.04 1.64 1.67 1o51A1 LEU 23 HG -0.00 0.13 -0.05 -0.04 1.64 1.68 1o51A1 LEU 23 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.55 1o51A1 LEU 23 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 1o51A1 VAL 24 H 0.00 0.52 -0.17 -0.55 8.24 8.04 1o51A1 VAL 24 HA -0.00 0.02 0.32 -0.75 4.13 3.71 1o51A1 VAL 24 HB -0.03 0.10 0.11 -0.04 2.12 2.25 1o51A1 VAL 24 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1o51A1 VAL 24 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1o51A1 LYS 25 H -0.10 0.38 -0.44 -0.55 8.42 7.71 1o51A1 LYS 25 HA -0.05 0.03 0.49 -0.75 4.32 4.04 1o51A1 LYS 25 HB2 -0.11 0.05 0.09 -0.04 1.87 1.86 1o51A1 LYS 25 HB3 -0.20 0.10 0.14 -0.04 1.79 1.78 1o51A1 LYS 25 HG2 -0.08 -0.02 -0.13 -0.04 1.46 1.18 1o51A1 LYS 25 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.32 1o51A1 ARG 26 H -0.24 0.58 -0.06 -0.55 8.46 8.19 1o51A1 ARG 26 HA -0.08 0.02 0.52 -0.75 4.34 4.05 1o51A1 ARG 26 HB2 0.08 0.08 0.12 -0.04 1.90 2.13 1o51A1 ARG 26 HB3 0.10 -0.04 -0.02 -0.04 1.80 1.80 1o51A1 ARG 26 HG2 -1.00 0.17 0.02 -0.04 1.67 0.82 1o51A1 ARG 26 HG3 -0.27 -0.02 -0.05 -0.04 1.67 1.28 1o51A1 ARG 26 HD2 -0.24 -0.02 -0.05 -0.04 3.22 2.86 1o51A1 ARG 26 HD3 -0.26 -0.01 -0.04 -0.04 3.22 2.86 1o51A1 ALA 27 H 0.05 0.66 -0.15 -0.55 8.40 8.41 1o51A1 ALA 27 HA -0.41 -0.02 0.24 -0.75 4.34 3.40 1o51A1 ALA 27 HB3 -0.31 0.03 0.03 -0.04 1.41 1.12 1o51A1 TYR 28 H 0.07 0.38 -0.42 -0.55 8.29 7.77 1o51A1 TYR 28 HA -0.09 0.01 0.28 -0.75 4.56 4.01 1o51A1 TYR 28 HB2 -0.07 0.02 0.09 -0.04 3.06 3.05 1o51A1 TYR 28 HB3 -0.07 0.10 0.15 -0.04 2.98 3.11 1o51A1 TYR 28 HD2 -0.05 0.02 -0.15 -0.04 7.15 6.93 1o51A1 TYR 28 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 1o51A1 GLU 29 H 0.07 0.52 -0.10 -0.55 8.60 8.54 1o51A1 GLU 29 HA 0.01 -0.00 0.45 -0.75 4.29 3.98 1o51A1 GLU 29 HB2 0.01 0.05 0.19 -0.04 2.09 2.30 1o51A1 GLU 29 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 1o51A1 GLU 29 HG2 0.07 -0.06 0.04 -0.04 2.34 2.35 1o51A1 GLU 29 HG3 0.13 0.04 0.04 -0.04 2.34 2.51 1o51A1 LEU 30 H -0.03 0.61 -0.23 -0.55 8.37 8.18 1o51A1 LEU 30 HA -0.02 0.02 0.47 -0.75 4.35 4.07 1o51A1 LEU 30 HB2 -0.05 0.13 -0.02 -0.04 1.64 1.66 1o51A1 LEU 30 HB3 0.00 -0.10 0.07 -0.04 1.64 1.57 1o51A1 LEU 30 HG 0.08 0.18 -0.03 -0.04 1.64 1.82 1o51A1 LEU 30 HD13 0.29 -0.03 -0.13 -0.04 0.93 1.02 1o51A1 LEU 30 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 1o51A1 GLY 31 H -0.18 0.45 -0.55 -0.55 8.43 7.60 1o51A1 GLY 31 HA2 -0.21 0.05 0.19 -0.51 4.01 3.53 1o51A1 GLY 31 HA3 -0.12 0.04 0.39 -0.51 4.01 3.81 1o51A1 LYS 33 HA -0.07 -0.03 0.12 -0.75 4.32 3.58 1o51A1 LYS 33 HB2 -0.06 0.10 0.20 -0.04 1.87 2.07 1o51A1 LYS 33 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 1o51A1 LYS 33 HG2 -0.05 -0.02 0.13 -0.04 1.46 1.47 1o51A1 LYS 33 HG3 -0.06 0.00 0.25 -0.04 1.46 1.61 1o51A1 LYS 33 HD2 -0.05 -0.13 0.12 -0.04 1.69 1.59 1o51A1 LYS 33 HD3 -0.04 0.05 0.04 -0.04 1.68 1.68 1o51A1 LYS 33 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 1o51A1 LYS 33 HE3 -0.05 0.01 0.06 -0.04 2.99 2.98 1o51A1 GLY 34 H -0.09 0.33 0.25 -0.55 8.43 8.37 1o51A1 GLY 34 HA2 -0.05 0.01 0.34 -0.51 4.01 3.81 1o51A1 GLY 34 HA3 -0.05 0.04 0.51 -0.51 4.01 4.01 1o51A1 VAL 35 H -0.04 0.27 0.23 -0.55 8.24 8.15 1o51A1 VAL 35 HA -0.07 0.28 0.76 -0.75 4.13 4.35 1o51A1 VAL 35 HB -0.10 0.08 -0.06 -0.04 2.12 2.00 1o51A1 VAL 35 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 1o51A1 VAL 35 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 1o51A1 THR 36 H -0.05 0.71 0.39 -0.55 8.28 8.77 1o51A1 THR 36 HA -0.13 0.16 0.95 -0.75 4.39 4.61 1o51A1 THR 36 HB -0.08 -0.03 0.14 -0.04 4.32 4.31 1o51A1 THR 36 HG23 -0.49 0.00 -0.09 -0.04 1.22 0.60 1o51A1 VAL 37 H -0.20 0.20 0.17 -0.55 8.24 7.87 1o51A1 VAL 37 HA -0.05 0.35 1.18 -0.75 4.13 4.86 1o51A1 VAL 37 HB -0.03 -0.02 0.08 -0.04 2.12 2.09 1o51A1 VAL 37 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 1o51A1 VAL 37 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.80 1o51A1 TYR 38 H 0.12 0.70 0.41 -0.55 8.29 8.97 1o51A1 TYR 38 HA -0.06 0.19 0.99 -0.75 4.56 4.94 1o51A1 TYR 38 HB2 -0.08 -0.08 -0.01 -0.04 3.06 2.85 1o51A1 TYR 38 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.90 1o51A1 TYR 38 HD2 -0.06 0.10 -0.07 -0.04 7.15 7.07 1o51A1 TYR 38 HE2 -0.04 0.00 -0.11 -0.04 6.85 6.66 1o51A1 ARG 39 H 0.05 0.22 0.17 -0.55 8.46 8.35 1o51A1 ARG 39 HA -0.05 0.28 1.08 -0.75 4.34 4.89 1o51A1 ARG 39 HB2 -0.09 -0.04 0.01 -0.04 1.90 1.73 1o51A1 ARG 39 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.85 1o51A1 ARG 39 HG2 -0.02 0.26 -0.13 -0.04 1.67 1.73 1o51A1 ARG 39 HG3 -0.08 0.04 0.07 -0.04 1.67 1.66 1o51A1 ARG 39 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1o51A1 ARG 39 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 1o51A1 GLY 40 H -0.01 0.46 0.13 -0.55 8.43 8.47 1o51A1 GLY 40 HA2 0.01 0.08 0.65 -0.51 4.01 4.24 1o51A1 GLY 40 HA3 0.01 -0.01 0.34 -0.51 4.01 3.85 1o51A1 ILE 41 H 0.01 0.12 0.12 -0.55 8.25 7.95 1o51A1 ILE 41 HA 0.01 0.26 0.77 -0.75 4.18 4.47 1o51A1 ILE 41 HB 0.02 0.02 0.09 -0.04 1.89 1.98 1o51A1 ILE 41 HG12 0.01 -0.02 0.09 -0.04 1.49 1.53 1o51A1 ILE 41 HG13 0.02 0.04 0.09 -0.04 1.21 1.31 1o51A1 ILE 41 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1o51A1 ILE 41 HD13 0.01 0.00 0.02 -0.04 0.88 0.88 1o51A1 GLY 43 HA2 -0.03 -0.06 0.23 -0.51 4.01 3.64 1o51A1 GLY 43 HA3 0.03 -0.07 0.17 -0.51 4.01 3.63 1o51A1 PHE 44 H -0.30 0.24 0.16 -0.55 8.34 7.89 1o51A1 PHE 44 HA 0.03 0.05 0.15 -0.75 4.62 4.10 1o51A1 PHE 44 HB2 -0.05 -0.03 0.19 -0.04 3.15 3.22 1o51A1 PHE 44 HB3 -0.02 0.15 0.15 -0.04 3.06 3.30 1o51A1 PHE 44 HD2 -0.04 0.12 -0.19 -0.04 7.28 7.13 1o51A1 PHE 44 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 1o51A1 PHE 44 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 1o51A1 GLY 45 H 0.32 0.12 0.08 -0.55 8.43 8.41 1o51A1 GLY 45 HA2 0.06 0.23 0.80 -0.51 4.01 4.59 1o51A1 GLY 45 HA3 0.16 -0.02 0.33 -0.51 4.01 3.97 1o51A1 HIS 46 H 0.15 0.27 0.06 -0.55 8.41 8.35 1o51A1 HIS 46 HA 0.04 0.03 0.12 -0.75 4.63 4.06 1o51A1 HIS 46 HB2 0.08 0.21 0.47 -0.04 3.26 3.98 1o51A1 HIS 46 HB3 0.03 -0.00 0.12 -0.04 3.20 3.31 1o51A1 HIS 46 HD2 0.02 0.00 0.02 -0.04 6.97 6.96 1o51A1 HIS 46 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 1o51A1 PRO 60 HA 0.03 -0.07 0.21 -0.51 4.44 4.09 1o51A1 PRO 60 HB2 0.02 -0.02 -0.06 -0.04 2.28 2.18 1o51A1 PRO 60 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1o51A1 PRO 60 HG2 0.02 -0.00 0.04 -0.04 2.03 2.04 1o51A1 PRO 60 HG3 0.02 0.00 0.04 -0.04 2.03 2.04 1o51A1 PRO 60 HD2 0.02 -0.02 0.09 -0.04 3.68 3.73 1o51A1 PRO 60 HD3 0.02 -0.01 0.03 -0.04 3.65 3.66 1o51A1 ASP 61 H 0.04 0.21 0.03 -0.55 8.40 8.13 1o51A1 ASP 61 HA 0.04 0.11 0.94 -0.75 4.63 4.96 1o51A1 ASP 61 HB2 0.05 0.05 0.03 -0.04 2.71 2.79 1o51A1 ASP 61 HB3 0.05 0.05 0.30 -0.04 2.70 3.06 1o51A1 LEU 62 H 0.02 0.16 0.10 -0.55 8.37 8.10 1o51A1 LEU 62 HA 0.03 0.21 0.44 -0.75 4.35 4.27 1o51A1 LEU 62 HB2 -0.01 -0.08 0.05 -0.04 1.64 1.55 1o51A1 LEU 62 HB3 -0.00 0.27 0.04 -0.04 1.64 1.92 1o51A1 LEU 62 HG 0.01 -0.10 -0.22 -0.04 1.64 1.30 1o51A1 LEU 62 HD13 0.00 0.03 -0.00 -0.04 0.93 0.92 1o51A1 LEU 62 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 1o51A1 PRO 63 HA 0.05 0.15 0.55 -0.51 4.44 4.68 1o51A1 PRO 63 HB2 0.04 -0.12 0.00 -0.04 2.28 2.16 1o51A1 PRO 63 HB3 0.10 0.06 0.04 -0.04 2.02 2.18 1o51A1 PRO 63 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 1o51A1 PRO 63 HG3 0.05 0.10 0.05 -0.04 2.03 2.19 1o51A1 PRO 63 HD2 0.02 0.08 -0.02 -0.04 3.68 3.72 1o51A1 PRO 63 HD3 0.03 0.27 0.05 -0.04 3.65 3.96 1o51A1 ILE 64 H -0.00 0.66 0.39 -0.55 8.25 8.75 1o51A1 ILE 64 HA -0.13 0.31 0.86 -0.75 4.18 4.47 1o51A1 ILE 64 HB -0.13 -0.08 -0.01 -0.04 1.89 1.63 1o51A1 ILE 64 HG12 -0.21 -0.02 -0.27 -0.04 1.49 0.95 1o51A1 ILE 64 HG13 -0.70 -0.06 -0.08 -0.04 1.21 0.34 1o51A1 ILE 64 HG23 -0.32 0.00 -0.12 -0.04 0.93 0.44 1o51A1 ILE 64 HD13 -0.49 0.03 0.05 -0.04 0.88 0.43 1o51A1 VAL 65 H -0.03 0.61 0.27 -0.55 8.24 8.55 1o51A1 VAL 65 HA -0.19 0.40 1.13 -0.75 4.13 4.71 1o51A1 VAL 65 HB -0.11 -0.08 0.06 -0.04 2.12 1.96 1o51A1 VAL 65 HG13 -0.51 0.01 -0.17 -0.04 0.97 0.25 1o51A1 VAL 65 HG23 -0.24 -0.02 -0.22 -0.04 0.95 0.43 1o51A1 LEU 66 H -0.10 0.62 0.38 -0.55 8.37 8.72 1o51A1 LEU 66 HA 0.02 0.29 1.13 -0.75 4.35 5.02 1o51A1 LEU 66 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 1o51A1 LEU 66 HB3 0.01 0.04 -0.11 -0.04 1.64 1.53 1o51A1 LEU 66 HG 0.04 0.02 -0.06 -0.04 1.64 1.60 1o51A1 LEU 66 HD13 0.06 -0.03 -0.22 -0.04 0.93 0.70 1o51A1 LEU 66 HD23 0.08 0.01 -0.14 -0.04 0.89 0.80 1o51A1 GLU 67 H 0.02 0.70 0.38 -0.55 8.60 9.15 1o51A1 GLU 67 HA -0.06 0.37 1.05 -0.75 4.29 4.89 1o51A1 GLU 67 HB2 0.11 -0.03 0.15 -0.04 2.09 2.28 1o51A1 GLU 67 HB3 0.02 0.01 -0.03 -0.04 1.99 1.94 1o51A1 GLU 67 HG2 -0.06 0.04 -0.03 -0.04 2.34 2.25 1o51A1 GLU 67 HG3 0.06 -0.05 -0.25 -0.04 2.34 2.07 1o51A1 ILE 68 H -0.05 0.64 0.31 -0.55 8.25 8.60 1o51A1 ILE 68 HA -0.07 0.19 0.77 -0.75 4.18 4.31 1o51A1 ILE 68 HB -0.07 -0.07 0.16 -0.04 1.89 1.87 1o51A1 ILE 68 HG12 -0.14 0.16 0.09 -0.04 1.49 1.56 1o51A1 ILE 68 HG13 -0.08 -0.13 -0.38 -0.04 1.21 0.58 1o51A1 ILE 68 HG23 -0.15 0.05 -0.12 -0.04 0.93 0.67 1o51A1 ILE 68 HD13 -0.36 -0.01 -0.08 -0.04 0.88 0.39 1o51A1 VAL 69 H -0.05 0.20 0.04 -0.55 8.24 7.88 1o51A1 VAL 69 HA -0.04 0.40 1.08 -0.75 4.13 4.82 1o51A1 VAL 69 HB -0.03 -0.04 0.07 -0.04 2.12 2.09 1o51A1 VAL 69 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 1o51A1 VAL 69 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1o51A1 ASP 70 H -0.05 0.78 0.25 -0.55 8.40 8.83 1o51A1 ASP 70 HA -0.06 0.11 0.69 -0.75 4.63 4.62 1o51A1 ASP 70 HB2 -0.08 -0.03 -0.40 -0.04 2.71 2.16 1o51A1 ASP 70 HB3 -0.05 -0.03 -0.12 -0.04 2.70 2.46 1o51A1 GLU 71 H -0.05 0.14 0.17 -0.55 8.60 8.32 1o51A1 GLU 71 HA -0.05 0.19 0.67 -0.75 4.29 4.35 1o51A1 GLU 71 HB2 -0.02 -0.14 0.14 -0.04 2.09 2.03 1o51A1 GLU 71 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.03 1o51A1 GLU 71 HG2 -0.04 0.04 0.15 -0.04 2.34 2.45 1o51A1 GLU 71 HG3 -0.03 0.03 0.09 -0.04 2.34 2.39 1o51A1 GLU 72 H -0.00 0.23 0.21 -0.55 8.60 8.49 1o51A1 GLU 72 HA 0.02 0.16 0.43 -0.75 4.29 4.14 1o51A1 GLU 72 HB2 0.09 0.09 0.14 -0.04 2.09 2.38 1o51A1 GLU 72 HB3 0.06 -0.04 0.03 -0.04 1.99 2.00 1o51A1 GLU 72 HG2 0.05 -0.05 -0.05 -0.04 2.34 2.25 1o51A1 GLU 72 HG3 0.08 0.06 0.05 -0.04 2.34 2.48 1o51A1 GLU 73 H 0.02 0.10 -0.19 -0.55 8.60 7.98 1o51A1 GLU 73 HA 0.02 0.00 0.39 -0.75 4.29 3.95 1o51A1 GLU 73 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1o51A1 GLU 73 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 1o51A1 GLU 73 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1o51A1 GLU 73 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 1o51A1 ARG 74 H -0.00 0.15 -0.31 -0.55 8.46 7.75 1o51A1 ARG 74 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1o51A1 ARG 74 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.85 1o51A1 ARG 74 HB3 -0.04 0.08 -0.10 -0.04 1.80 1.70 1o51A1 ARG 74 HG2 -0.03 0.02 0.01 -0.04 1.67 1.64 1o51A1 ARG 74 HG3 -0.02 -0.07 0.00 -0.04 1.67 1.53 1o51A1 ARG 74 HD2 -0.06 -0.05 -0.13 -0.04 3.22 2.94 1o51A1 ARG 74 HD3 -0.08 0.05 -0.17 -0.04 3.22 2.99 1o51A1 ILE 75 H 0.01 0.48 -0.16 -0.55 8.25 8.03 1o51A1 ILE 75 HA 0.07 0.04 0.33 -0.75 4.18 3.87 1o51A1 ILE 75 HB 0.03 0.06 0.08 -0.04 1.89 2.01 1o51A1 ILE 75 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 1o51A1 ILE 75 HG13 0.03 -0.05 -0.06 -0.04 1.21 1.09 1o51A1 ILE 75 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.76 1o51A1 ILE 75 HD13 -0.03 0.04 -0.21 -0.04 0.88 0.64 1o51A1 ASN 76 H 0.05 0.61 -0.20 -0.55 8.53 8.45 1o51A1 ASN 76 HA 0.06 -0.00 0.36 -0.75 4.76 4.42 1o51A1 ASN 76 HB2 0.04 0.08 0.16 -0.04 2.88 3.11 1o51A1 ASN 76 HB3 0.04 -0.04 -0.03 -0.04 2.79 2.72 1o51A1 ASN 76 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.94 1o51A1 ASN 76 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.63 1o51A1 LEU 77 H 0.06 0.40 -0.32 -0.55 8.37 7.96 1o51A1 LEU 77 HA 0.05 -0.00 0.43 -0.75 4.35 4.07 1o51A1 LEU 77 HB2 0.04 0.03 0.13 -0.04 1.64 1.79 1o51A1 LEU 77 HB3 0.06 0.15 0.17 -0.04 1.64 1.98 1o51A1 LEU 77 HG 0.06 0.02 -0.12 -0.04 1.64 1.55 1o51A1 LEU 77 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1o51A1 LEU 77 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 1o51A1 PHE 78 H 0.20 0.62 -0.04 -0.55 8.34 8.57 1o51A1 PHE 78 HA -0.00 -0.00 0.46 -0.75 4.62 4.32 1o51A1 PHE 78 HB2 -0.01 0.09 0.08 -0.04 3.15 3.27 1o51A1 PHE 78 HB3 0.00 0.09 0.07 -0.04 3.06 3.18 1o51A1 PHE 78 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.15 1o51A1 PHE 78 HE2 -0.04 -0.05 -0.16 -0.04 7.38 7.09 1o51A1 PHE 78 HZ -0.05 0.06 -0.01 -0.04 7.32 7.28 1o51A1 LEU 79 H 0.12 0.64 -0.18 -0.55 8.37 8.40 1o51A1 LEU 79 HA -0.02 -0.03 0.32 -0.75 4.35 3.86 1o51A1 LEU 79 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 1o51A1 LEU 79 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1o51A1 LEU 79 HG 0.10 0.19 -0.03 -0.04 1.64 1.87 1o51A1 LEU 79 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.81 1o51A1 LEU 79 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1o51A1 LYS 80 H 0.02 0.41 -0.34 -0.55 8.42 7.95 1o51A1 LYS 80 HA -0.00 -0.02 0.26 -0.75 4.32 3.80 1o51A1 LYS 80 HB2 0.02 0.16 0.20 -0.04 1.87 2.21 1o51A1 LYS 80 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 1o51A1 GLU 81 H -0.05 0.37 -0.17 -0.55 8.60 8.20 1o51A1 GLU 81 HA -0.03 0.02 0.69 -0.75 4.29 4.22 1o51A1 GLU 81 HB2 -0.22 0.17 0.19 -0.04 2.09 2.18 1o51A1 GLU 81 HB3 -0.12 -0.06 -0.04 -0.04 1.99 1.73 1o51A1 GLU 81 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 1o51A1 GLU 81 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 1o51A1 ILE 82 H -0.28 0.57 0.03 -0.55 8.25 8.01 1o51A1 ILE 82 HA -0.07 -0.05 0.38 -0.75 4.18 3.68 1o51A1 ILE 82 HB -0.10 0.16 0.11 -0.04 1.89 2.03 1o51A1 ILE 82 HG12 -0.22 -0.07 -0.02 -0.04 1.49 1.14 1o51A1 ILE 82 HG13 -0.73 0.02 0.01 -0.04 1.21 0.47 1o51A1 ILE 82 HG23 0.18 -0.02 -0.11 -0.04 0.93 0.95 1o51A1 ILE 82 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 1o51A1 ASP 83 H -0.03 0.27 -0.71 -0.55 8.40 7.38 1o51A1 ASP 83 HA 0.01 0.03 0.35 -0.75 4.63 4.26 1o51A1 ASP 83 HB2 -0.00 0.06 0.05 -0.04 2.71 2.78 1o51A1 ASP 83 HB3 0.00 0.09 0.08 -0.04 2.70 2.83 1o51A1 ASN 84 H 0.01 0.31 -0.07 -0.55 8.53 8.23 1o51A1 ASN 84 HA 0.02 0.02 0.46 -0.75 4.76 4.51 1o51A1 ILE 85 H 0.05 0.41 -0.66 -0.55 8.25 7.50 1o51A1 ILE 85 HA 0.10 0.05 0.87 -0.75 4.18 4.44 1o51A1 ILE 85 HB 0.18 0.17 0.07 -0.04 1.89 2.27 1o51A1 ILE 85 HG12 -0.17 -0.05 -0.11 -0.04 1.49 1.12 1o51A1 ILE 85 HG13 -0.02 0.03 -0.20 -0.04 1.21 0.99 1o51A1 ILE 85 HG23 0.18 -0.05 -0.34 -0.04 0.93 0.67 1o51A1 ILE 85 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1o51A1 ASP 86 H 0.10 0.11 0.13 -0.55 8.40 8.19 1o51A1 ASP 86 HA 0.03 0.20 0.75 -0.75 4.63 4.85 1o51A1 PHE 87 H -0.06 0.51 0.21 -0.55 8.34 8.45 1o51A1 PHE 87 HA 0.02 0.03 0.20 -0.75 4.62 4.12 1o51A1 PHE 87 HB2 0.05 -0.18 0.09 -0.04 3.15 3.07 1o51A1 PHE 87 HB3 0.04 0.06 0.03 -0.04 3.06 3.15 1o51A1 PHE 87 HD2 0.04 -0.09 -0.28 -0.04 7.28 6.91 1o51A1 PHE 87 HE2 0.03 0.08 -0.09 -0.04 7.38 7.36 1o51A1 PHE 87 HZ 0.03 -0.04 -0.10 -0.04 7.32 7.17 1o51A1 ASP 88 H 0.12 -0.00 0.06 -0.55 8.40 8.03 1o51A1 ASP 88 HA -0.17 0.24 0.79 -0.75 4.63 4.73 1o51A1 GLY 89 H 0.07 -0.04 0.14 -0.55 8.43 8.05 1o51A1 GLY 89 HA2 0.13 -0.10 0.28 -0.51 4.01 3.81 1o51A1 GLY 89 HA3 0.26 0.31 0.48 -0.51 4.01 4.55 1o51A1 LEU 90 H 0.27 0.48 0.41 -0.55 8.37 8.97 1o51A1 LEU 90 HA 0.05 0.14 0.75 -0.75 4.35 4.53 1o51A1 LEU 90 HB2 -0.03 0.05 -0.23 -0.04 1.64 1.39 1o51A1 LEU 90 HB3 -0.00 -0.10 -0.00 -0.04 1.64 1.49 1o51A1 LEU 90 HG 0.17 0.06 -0.16 -0.04 1.64 1.67 1o51A1 LEU 90 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1o51A1 LEU 90 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1o51A1 VAL 91 H 0.11 0.25 0.21 -0.55 8.24 8.26 1o51A1 VAL 91 HA 0.15 0.34 1.06 -0.75 4.13 4.92 1o51A1 VAL 91 HB 0.09 -0.02 0.13 -0.04 2.12 2.27 1o51A1 VAL 91 HG13 0.09 -0.00 -0.07 -0.04 0.97 0.94 1o51A1 VAL 91 HG23 0.18 0.00 -0.11 -0.04 0.95 0.98 1o51A1 PHE 92 H -0.10 0.60 0.38 -0.55 8.34 8.66 1o51A1 PHE 92 HA 0.06 0.13 0.57 -0.75 4.62 4.63 1o51A1 PHE 92 HB2 0.05 0.03 0.22 -0.04 3.15 3.41 1o51A1 PHE 92 HB3 0.06 0.02 -0.08 -0.04 3.06 3.02 1o51A1 PHE 92 HD2 0.10 0.06 -0.29 -0.04 7.28 7.11 1o51A1 PHE 92 HE2 0.19 -0.02 -0.16 -0.04 7.38 7.36 1o51A1 PHE 92 HZ 0.10 -0.01 -0.11 -0.04 7.32 7.26 1o51A1 THR 93 H 0.26 0.18 0.23 -0.55 8.28 8.40 1o51A1 THR 93 HA 0.10 0.43 1.03 -0.75 4.39 5.20 1o51A1 THR 93 HB 0.09 0.03 0.14 -0.04 4.32 4.55 1o51A1 THR 93 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.15 1o51A1 ALA 94 H 0.13 0.53 0.36 -0.55 8.40 8.87 1o51A1 ALA 94 HA 0.13 0.06 0.69 -0.75 4.34 4.46 1o51A1 ALA 94 HB3 0.19 0.03 -0.08 -0.04 1.41 1.51 1o51A1 ASP 95 H 0.10 0.14 0.19 -0.55 8.40 8.29 1o51A1 ASP 95 HA 0.15 0.13 0.77 -0.75 4.63 4.93 1o51A1 ASP 95 HB2 0.11 -0.02 0.16 -0.04 2.71 2.92 1o51A1 ASP 95 HB3 0.24 0.06 0.03 -0.04 2.70 2.98 1o51A1 VAL 96 H -0.01 0.30 0.32 -0.55 8.24 8.30 1o51A1 VAL 96 HA 0.06 0.16 0.70 -0.75 4.13 4.29 1o51A1 VAL 96 HB 0.02 -0.00 0.02 -0.04 2.12 2.12 1o51A1 VAL 96 HG13 0.04 0.00 -0.29 -0.04 0.97 0.69 1o51A1 VAL 96 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 1o51A1 ASN 97 H 0.04 0.18 0.07 -0.55 8.53 8.28 1o51A1 ASN 97 HA 0.05 0.25 0.82 -0.75 4.76 5.13 1o51A1 ASN 97 HB2 0.04 -0.09 -0.00 -0.04 2.88 2.78 1o51A1 ASN 97 HB3 0.02 -0.01 0.02 -0.04 2.79 2.77 1o51A1 ASN 97 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 1o51A1 ASN 97 HD22 -0.02 -0.06 -0.17 -0.04 7.74 7.45 1o51A1 VAL 98 H 0.04 0.60 0.14 -0.55 8.24 8.47 1o51A1 VAL 98 HA 0.02 0.02 0.62 -0.75 4.13 4.03 1o51A1 VAL 98 HB 0.05 0.12 0.08 -0.04 2.12 2.33 1o51A1 VAL 98 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.69 1o51A1 VAL 98 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1o51A1 VAL 99 H 0.02 0.13 0.16 -0.55 8.24 8.00 1o51A1 VAL 99 HA 0.00 0.16 0.84 -0.75 4.13 4.38 1o51A1 VAL 99 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1o51A1 VAL 99 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.85 1o51A1 VAL 99 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 1o51A1 LYS 100 H 0.04 0.16 0.03 -0.55 8.42 8.10 1o51A1 LYS 100 HA 0.04 0.21 0.43 -0.75 4.32 4.24 1o51A1 LYS 100 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 1o51A1 LYS 100 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 1o51A1 LYS 100 HG2 0.29 0.06 -0.04 -0.04 1.46 1.73 1o51A1 LYS 100 HG3 0.14 -0.01 -0.01 -0.04 1.46 1.54 1o51A1 LYS 100 HD2 0.04 0.01 -0.08 -0.04 1.69 1.62 1o51A1 LYS 100 HD3 0.08 0.02 -0.40 -0.04 1.68 1.34 1o51A1 LYS 100 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 1o51A1 LYS 100 HE3 0.02 0.03 -0.08 -0.04 2.99 2.92